BioLiP

PDB

BioLiP

PDB CCD ID:

A1A9H

Number of entries in BioLiP:

Chemical formula:

C12 H12 N4 O2

InChI:

InChI=1S/C12H12N4O2/c17-6-9(10-2-1-5-18-10)16-12-8-3-4-13-11(8)14-7-15-12/h1-5,7,9,17H,6H2,(H2,13,14,15,16)/t9-/m1/s1

InChIKey:

NWBDPODRKACLGA-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(oc1)C(CO)Nc2c3cc[nH]c3ncn2
CACTVS 3.385	OC[C@@H](Nc1ncnc2[nH]ccc12)c3occc3
ACDLabs 14.52	OCC(Nc1ncnc2[NH]ccc12)c1ccco1
CACTVS 3.385	OC[CH](Nc1ncnc2[nH]ccc12)c3occc3
OpenEye OEToolkits 3.1.0.0	c1cc(oc1)[C@@H](CO)Nc2c3cc[nH]c3ncn2

Name:

(2R)-2-(furan-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).